N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C25H22N4O5S — CID 50778782

IUPACN-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)Nc3c(NCc4ccccc4)c4ccccc4oc3=O)ccc21
InChIInChI=1S/C25H22N4O5S/c1-28-19-13-12-17(14-20(19)29(2)25(28)31)35(32,33)27-23-22(26-15-16-8-4-3-5-9-16)18-10-6-7-11-21(18)34-24(23)30/h3-14,26-27H,15H2,1-2H3
InChIKeyVCDSMTLYXDZSMR-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.40
Rot. Bonds6

About N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 50778782) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID50778782
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC NameN-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)Nc3c(NCc4ccccc4)c4ccccc4oc3=O)ccc21
InChIInChI=1S/C25H22N4O5S/c1-28-19-13-12-17(14-20(19)29(2)25(28)31)35(32,33)27-23-22(26-15-16-8-4-3-5-9-16)18-10-6-7-11-21(18)34-24(23)30/h3-14,26-27H,15H2,1-2H3
InChIKeyVCDSMTLYXDZSMR-UHFFFAOYSA-N
XLogP3.40
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 50778782) is N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3c(NCc4ccccc4)c4ccccc4oc3=O)ccc21.
What is the InChIKey of N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is VCDSMTLYXDZSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-28-19-13-12-17(14-20(19)29(2)25(28)31)35(32,33)27-23-22(26-15-16-8-4-3-5-9-16)18-10-6-7-11-21(18)34-24(23)30/h3-14,26-27H,15H2,1-2H3.
What are the key properties of N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 490.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 50778782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).